input word = C00002751

Metabolite InformationStructural formula
Name 3,4-Dicaffeoylquinic acid
Isochlorogenic acid b
Formula C25H24O12
Mw 516.12677623
CAS RN 14534-61-3
C_ID C00002751 ,
InChIKey UFCLZKMFXSILNL-RYUYRGTRNA-N
InChICode InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
SMILES O[C@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)OC(=O)/C=C/c1cc(c(cc1)O)O)O)C(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeArtemisia annua Ref.
PlantaeAsteraceaeArtemisia capillaris Ref.
PlantaeAsteraceaeArtemisia spp. Ref.
PlantaeAsteraceaeCentaurea bracteata Scop. Ref.
PlantaeAsteraceaeChrysothamnus paniculatus Ref.
PlantaeAsteraceaePluchea sagittalis Ref.
PlantaeAsteraceaePterocaulon virgatum Ref.
PlantaeRubiaceaeCoffea arabica Ref.
PlantaeRubiaceaeCoffea robusta Ref.
PlantaeSolanaceaeNicotiana tabacum Ref.
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